view article
Figure 7
Time dependence of the yaw-angle values for the two octahedra (one shown in red and one in black) of different chains along b from the MD simulations at 300 K. Top: the angle versus time series on the left, and after a time delay on the right, of the octahedra between first-neighbor chains. Bottom: the angle versus time series on the left, and after a time delay on the right, of the octahedra between second-neighbor chains. A shift is applied to show the high correlation between these time series at 0.8 ps and 1.6 ps, respectively. The first- and second-neighbor octahedra are marked with the numbers 1, 2 and 3 in Fig. 1(b), while the yaw-axes libration and its large angle of libration can be visualized in Fig. 1(d).

IUCrJ
Volume 13| Part 4| July 2026|
ISSN: 2052-2525
https://doi.org/10.1107/S2052252526002836